N',N'-diethyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;dihydrochloride

C16H30Cl2N2 — CID 17331877

IUPACN',N'-diethyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;dihydrochloride
SMILESCCN(CC)CCNCc1ccc(C(C)C)cc1.Cl.Cl
InChIInChI=1S/C16H28N2.2ClH/c1-5-18(6-2)12-11-17-13-15-7-9-16(10-8-15)14(3)4;;/h7-10,14,17H,5-6,11-13H2,1-4H3;2*1H
InChIKeyHHLVBEJEWUKSIX-UHFFFAOYSA-N
MW321.34 g/mol
LogP4.09
Rot. Bonds8

About N',N'-diethyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;dihydrochloride

N',N'-diethyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;dihydrochloride (PubChem CID 17331877) has the molecular formula C16H30Cl2N2 and a molecular weight of 321.34 g/mol. Its IUPAC name is N',N'-diethyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-diethyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;dihydrochloride
PubChem CID17331877
Molecular FormulaC16H30Cl2N2
Molecular Weight321.34 g/mol
Exact Mass320.18
IUPAC NameN',N'-diethyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;dihydrochloride
SMILESCCN(CC)CCNCc1ccc(C(C)C)cc1.Cl.Cl
InChIInChI=1S/C16H28N2.2ClH/c1-5-18(6-2)12-11-17-13-15-7-9-16(10-8-15)14(3)4;;/h7-10,14,17H,5-6,11-13H2,1-4H3;2*1H
InChIKeyHHLVBEJEWUKSIX-UHFFFAOYSA-N
XLogP4.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride
CID 17294526
N-[(4-propan-2-ylphenyl)methyl]ethanamine;hydrochloride
CID 17331855
N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine;hydrochloride
CID 17331857
N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17294365
N',N'-diethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]ethane-1,2-diamine
CID 54803547
N,N-diethyl-2-(4-propan-2-ylphenyl)ethanamine
CID 138483696
N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 4719880
N',N'-diethyl-N-[[4-(4-fluorophenyl)phenyl]methyl]ethane-1,2-diamine
CID 143241921
2-fluoro-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 80695833
N',N'-diethyl-N-[2-(4-propan-2-ylphenoxy)propyl]ethane-1,2-diamine
CID 54803489
N-methyl-N'-[(4-propan-2-ylphenyl)methyl]methanediamine
CID 115226785
N'-(2-methoxyethyl)-N'-methyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine
CID 62843413

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;dihydrochloride?
The IUPAC name of N',N'-diethyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;dihydrochloride (CID 17331877) is N',N'-diethyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N',N'-diethyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N',N'-diethyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;dihydrochloride is CCN(CC)CCNCc1ccc(C(C)C)cc1.Cl.Cl.
What is the InChIKey of N',N'-diethyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;dihydrochloride?
The InChIKey is HHLVBEJEWUKSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2.2ClH/c1-5-18(6-2)12-11-17-13-15-7-9-16(10-8-15)14(3)4;;/h7-10,14,17H,5-6,11-13H2,1-4H3;2*1H.
What are the key properties of N',N'-diethyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;dihydrochloride?
N',N'-diethyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;dihydrochloride has a molecular weight of 321.34 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 17331877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).